Dataset

Capsaicin 400 MHz DMSOd6 NMR data[13C_NMR.jdx]

NMR data for Capsaicin Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC in raw JEOL format and jdx.files, assigned and annotated 1H and 13C spectra, as well as Spin parameters for 1H and chemical shifts of carbon. (2018-03-26)

https://doi.org/10.7910/DVN/F34GVS, Harvard Dataverse, V2

Chemical Information

molecular Image
InChI InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
SMILES COC1=CC(CNC(=O)CCCC/C=C/C(C)C)=CC=C1O
InChI Key YKPUWZUDDOIDPM-SOFGYWHQSA-N
Molecular Formula C18H27NO3
Exact Mass 305.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s201.d976
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D976
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21T14:26:13.000000Z
Related Molecule
  • (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : carbon.jxp

    Spectral Width :

    number of data points : 52430 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    1548943 PubChem
    SCHEMBL8085 SureChEMBL
    MTBLC3374 Metabolights
    LMFA08020085 LipidMaps
    capsaicin DailyMed
    CB6112967 ChemicalBook
    HMDB0002227 Human Metabolome Database
    62314 Brenda
    133152 Brenda
    1947 Brenda
    14923155 PubChem: Thomson Pharma
    PD001884 ProbesDrugs
    404-86-4 ACToR
    S07O44R1ZM FDA SRS
    479469 eMolecules
    DTXSID9020241 EPA CompTox Dashboard
    4DY PDBe
    3064 DrugCentral
    ZINC000001530575 ZINC
    J1.529F Nikkaji
    J29.362H Nikkaji
    FABVAF CCDC
    MCULE-8056866140 Mcule
    DB06774 DrugBank
    LSM-43180 LINCS
    20248832 NMRShiftDB
    HY-10448A MedChemExpress
    HY-10448 MedChemExpress
    NGX-4010 clinicaltrials
    CAPSAICIN clinicaltrials
    NGX-1998 clinicaltrials
    ALGRX 4975 clinicaltrials
    QUTENZA clinicaltrials
    ALGRX-4975 clinicaltrials
    ZOSTRIX rxnorm
    CAPSAICIN rxnorm
    CAPZASIN-HP rxnorm
    QUTENZA rxnorm
    3374 Rhea
    CAPSAICIN DailyMed
    20461 BindingDB
    CB32551563 ChemicalBook
    CHEMBL294199 ChEMBL
    2486 Guide to Pharmacology
    3374 ChEBI
    C06866 KEGG Ligand
    12015395 PubChem: Drugs of the Future
    The data in this table is sourced from UniChem at EBI.